N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine

C16H22BrN — CID 81471701

IUPACN-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H22BrN/c1-3-18-16(13-7-5-4-6-8-13)14-10-9-12(2)15(17)11-14/h7,9-11,16,18H,3-6,8H2,1-2H3
InChIKeyBABHSUFOKBSLMD-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.91
Rot. Bonds4

About N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine

N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine (PubChem CID 81471701) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
PubChem CID81471701
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC NameN-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H22BrN/c1-3-18-16(13-7-5-4-6-8-13)14-10-9-12(2)15(17)11-14/h7,9-11,16,18H,3-6,8H2,1-2H3
InChIKeyBABHSUFOKBSLMD-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 81471848
N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106657198
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656144
N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 107998718
N-[cyclohexen-1-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63505798

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine (CID 81471701) is N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine is CCNC(C1=CCCCC1)c1ccc(C)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine?
The InChIKey is BABHSUFOKBSLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN/c1-3-18-16(13-7-5-4-6-8-13)14-10-9-12(2)15(17)11-14/h7,9-11,16,18H,3-6,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine?
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine has a molecular weight of 308.26 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine is sourced from PubChem (CID 81471701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).